GENERAL INFO

Title: 000048326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 Br 1 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1036.97491161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1206 2.7071 1.3862 19.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7279 -147.5279 -149.0549 -5.4271 7.9546 2.2897

JOB |

Energies

Energy Value Units
SCF Done: -1036.97480498 Eh
Zero-point correction 0.498811 Eh
Thermal correction to Energy 0.526947 Eh
Thermal correction to Enthalpy 0.527892 Eh
Thermal correction to Gibbs Free Energy 0.437371 Eh
Sum of electronic and zero-point Energies -1036.475994 Eh
Sum of electronic and thermal Energies -1036.447858 Eh
Sum of electronic and thermal Enthalpies -1036.446913 Eh
Sum of electronic and thermal Free Energies -1036.537434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.7179 1.1282 0.1468 21.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9053 -141.4540 -150.5417 14.9528 3.0022 -1.6233

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